3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one

C18H19N5O — CID 126944881

IUPAC3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C18H19N5O/c24-17-5-8-19-13-23(17)12-14-6-9-22(10-7-14)18-16-4-2-1-3-15(16)11-20-21-18/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyNCVNRMQHISLPJE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.10
Rot. Bonds3

About 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one

3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 126944881) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID126944881
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C18H19N5O/c24-17-5-8-19-13-23(17)12-14-6-9-22(10-7-14)18-16-4-2-1-3-15(16)11-20-21-18/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyNCVNRMQHISLPJE-UHFFFAOYSA-N
XLogP2.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 126944881) is 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one is O=c1ccncn1CC1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is NCVNRMQHISLPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-17-5-8-19-13-23(17)12-14-6-9-22(10-7-14)18-16-4-2-1-3-15(16)11-20-21-18/h1-5,8,11,13-14H,6-7,9-10,12H2.
What are the key properties of 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one?
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 126944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).